#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:29:28 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128163.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128163
loop_
_publ_author_name
'Tse, Yuen Cheong'
'Docker, Andrew'
'Zhang, Zongyao'
'Beer, Paul D.'
_publ_section_title
;
 Lithium halide ion-pair recognition with halogen bonding and chalcogen
 bonding heteroditopic macrocycles.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4950
_journal_page_last               4953
_journal_paper_doi               10.1039/d1cc01287h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C45 H42 I2 N8 O6.2'
_chemical_formula_weight         1047.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.1990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.3739(2)
_cell_length_b                   27.4143(2)
_cell_length_c                   14.36510(10)
_cell_measurement_reflns_used    28060
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.9460
_cell_measurement_theta_min      3.5730
_cell_volume                     9642.95(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.207
_diffrn_reflns_theta_min         3.606
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.681
_exptl_absorpt_correction_T_max  0.08176
_exptl_absorpt_correction_T_min  0.01028
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Spherical absorption correction 
 using equivalent radius and absorption coefficient. 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       sphere
_exptl_crystal_F_000             4189
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_size_rad          0.300
_refine_diff_density_max         3.051
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         10028
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9257
_reflns_number_total             10028
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01287h2.cif
_cod_data_source_block           001zy19s
_cod_depositor_comments
'Adding full bibliography for 7128162--7128163.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C45 H42 I2 N8 O6.20'
_cod_database_code               7128163
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.142
_shelx_estimated_absorpt_t_max   0.224
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8845(4) 0.8261(4) 0.7205(5) 0.116(3) Uani 1 1 d . . . . .
H1A H 0.8954 0.8540 0.6896 0.175 Uiso 1 1 calc R U . . .
H1B H 0.9084 0.7992 0.7181 0.175 Uiso 1 1 calc R U . . .
H1C H 0.8866 0.8338 0.7865 0.175 Uiso 1 1 calc R U . . .
C2 C 0.8256(3) 0.8121(2) 0.6681(4) 0.0806(13) Uani 1 1 d . . . . .
C3 C 0.7898(8) 0.8471(8) 0.6987(7) 0.197(9) Uani 1 1 d . . . . .
H3A H 0.7536 0.8450 0.6563 0.296 Uiso 1 1 calc R U . . .
H3B H 0.8037 0.8795 0.6965 0.296 Uiso 1 1 calc R U . . .
H3C H 0.7885 0.8397 0.7634 0.296 Uiso 1 1 calc R U . . .
C4 C 0.8189(5) 0.7591(4) 0.6978(6) 0.129(4) Uani 1 1 d . . . . .
H4A H 0.8292 0.7566 0.7668 0.193 Uiso 1 1 calc R U . . .
H4B H 0.8420 0.7382 0.6717 0.193 Uiso 1 1 calc R U . . .
H4C H 0.7816 0.7492 0.6732 0.193 Uiso 1 1 calc R U . . .
C5 C 0.8190(2) 0.8136(2) 0.5583(4) 0.0706(10) Uani 1 1 d . . . . .
C6 C 0.7782(2) 0.84162(18) 0.4963(4) 0.0683(10) Uani 1 1 d . . . . .
H6 H 0.7543 0.8598 0.5215 0.082 Uiso 1 1 calc R U . . .
C7 C 0.77315(19) 0.84255(18) 0.3963(4) 0.0668(10) Uani 1 1 d . . . . .
C8 C 0.80678(19) 0.81358(18) 0.3578(4) 0.0672(10) Uani 1 1 d . . . . .
H8 H 0.8029 0.8133 0.2916 0.081 Uiso 1 1 calc R U . . .
C9 C 0.84705(19) 0.78439(17) 0.4193(4) 0.0649(9) Uani 1 1 d . . . . .
C10 C 0.8531(2) 0.78623(18) 0.5183(4) 0.0694(10) Uani 1 1 d . . . . .
H10 H 0.8811 0.7684 0.5589 0.083 Uiso 1 1 calc R U . . .
C11 C 0.72882(19) 0.87251(18) 0.3348(4) 0.0660(10) Uani 1 1 d . . . . .
C12 C 0.7215(2) 0.89046(17) 0.2416(4) 0.0669(10) Uani 1 1 d . . . . .
C13 C 0.6409(2) 0.9339(2) 0.1316(4) 0.0740(11) Uani 1 1 d . . . . .
H13A H 0.6643 0.9540 0.1036 0.089 Uiso 1 1 calc R U . . .
H13B H 0.6122 0.9546 0.1432 0.089 Uiso 1 1 calc R U . . .
C14 C 0.6159(2) 0.8939(2) 0.0621(4) 0.0756(12) Uani 1 1 d . . . . .
H14A H 0.5960 0.9078 0.0009 0.091 Uiso 1 1 calc R U . . .
H14B H 0.6443 0.8727 0.0509 0.091 Uiso 1 1 calc R U . . .
C15 C 0.56354(18) 0.8221(2) 0.0641(4) 0.0686(10) Uani 1 1 d . . . . .
C16 C 0.5355(2) 0.7928(2) 0.1155(4) 0.0740(11) Uani 1 1 d . . . . .
H16 H 0.5292 0.8042 0.1726 0.089 Uiso 1 1 calc R U . . .
C17 C 0.5173(2) 0.7471(2) 0.0812(4) 0.0715(10) Uani 1 1 d . . . . .
H17 H 0.4990 0.7277 0.1159 0.086 Uiso 1 1 calc R U . . .
C18 C 0.52577(18) 0.72994(18) -0.0036(4) 0.0676(10) Uani 1 1 d . . . . .
C19 C 0.5528(2) 0.7590(2) -0.0565(4) 0.0729(11) Uani 1 1 d . . . . .
H19 H 0.5583 0.7477 -0.1142 0.087 Uiso 1 1 calc R U . . .
C20 C 0.5714(2) 0.8052(2) -0.0216(4) 0.0735(11) Uani 1 1 d . . . . .
H20 H 0.5893 0.8248 -0.0565 0.088 Uiso 1 1 calc R U . . .
C21 C 0.5134(2) 0.6675(2) -0.1231(5) 0.0752(12) Uani 1 1 d . . . . .
H21A H 0.5518 0.6662 -0.1214 0.090 Uiso 1 1 calc R U . . .
H21B H 0.4951 0.6894 -0.1744 0.090 Uiso 1 1 calc R U . . .
C22 C 0.4886(2) 0.6174(2) -0.1395(4) 0.0698(10) Uani 1 1 d . . . . .
C23 C 0.4325(2) 0.6108(2) -0.1816(5) 0.0761(12) Uani 1 1 d . . . . .
H23 H 0.4100 0.6376 -0.2018 0.091 Uiso 1 1 calc R U . . .
C24 C 0.4115(2) 0.5649(2) -0.1925(4) 0.0754(12) Uani 1 1 d . . . . .
H24 H 0.3743 0.5600 -0.2192 0.090 Uiso 1 1 calc R U . . .
C25 C 0.44654(19) 0.5249(2) -0.1628(3) 0.0662(9) Uani 1 1 d . . . . .
C26 C 0.50216(18) 0.53475(17) -0.1247(3) 0.0616(8) Uani 1 1 d . . . . .
C27 C 0.53968(17) 0.49438(17) -0.0944(3) 0.0596(8) Uani 1 1 d . . . . .
C28 C 0.51890(19) 0.44660(18) -0.0990(3) 0.0636(9) Uani 1 1 d . . . . .
C29 C 0.4616(2) 0.4387(2) -0.1391(4) 0.0703(10) Uani 1 1 d . . . . .
H29 H 0.4482 0.4070 -0.1436 0.084 Uiso 1 1 calc R U . . .
C30 C 0.42699(19) 0.4755(2) -0.1702(4) 0.0718(11) Uani 1 1 d . . . . .
H30 H 0.3901 0.4691 -0.1968 0.086 Uiso 1 1 calc R U . . .
C31 C 0.5554(2) 0.40857(19) -0.0639(4) 0.0734(11) Uani 1 1 d . . . . .
H31 H 0.5431 0.3765 -0.0653 0.088 Uiso 1 1 calc R U . . .
C32 C 0.6094(2) 0.4194(2) -0.0277(5) 0.0766(12) Uani 1 1 d . . . . .
H32 H 0.6342 0.3948 -0.0025 0.092 Uiso 1 1 calc R U . . .
C33 C 0.62725(18) 0.46777(19) -0.0284(4) 0.0685(10) Uani 1 1 d . . . . .
C34 C 0.68681(19) 0.4808(2) 0.0082(4) 0.0703(10) Uani 1 1 d . . . . .
H34A H 0.7095 0.4545 -0.0046 0.084 Uiso 1 1 calc R U . . .
H34B H 0.6949 0.5101 -0.0232 0.084 Uiso 1 1 calc R U . . .
C35 C 0.74461(19) 0.51138(18) 0.1551(4) 0.0683(10) Uani 1 1 d . . . . .
C36 C 0.7864(2) 0.5216(2) 0.1130(5) 0.0765(12) Uani 1 1 d . . . . .
H36 H 0.7838 0.5119 0.0500 0.092 Uiso 1 1 calc R U . . .
C37 C 0.8328(2) 0.5468(3) 0.1659(5) 0.0826(14) Uani 1 1 d . . . . .
H37 H 0.8613 0.5531 0.1380 0.099 Uiso 1 1 calc R U . . .
C38 C 0.8366(2) 0.5622(2) 0.2581(5) 0.0749(12) Uani 1 1 d . . . . .
C39 C 0.7948(2) 0.5505(2) 0.3012(4) 0.0723(10) Uani 1 1 d . . . . .
H39 H 0.7977 0.5599 0.3645 0.087 Uiso 1 1 calc R U . . .
C40 C 0.7498(2) 0.5254(2) 0.2511(4) 0.0720(11) Uani 1 1 d . . . . .
H40 H 0.7225 0.5175 0.2808 0.086 Uiso 1 1 calc R U . . .
C41 C 0.9198(2) 0.6073(3) 0.2712(5) 0.0875(18) Uani 1 1 d . . . . .
H41A H 0.9028 0.6238 0.2110 0.105 Uiso 1 1 calc R U . . .
H41B H 0.9424 0.5810 0.2583 0.105 Uiso 1 1 calc R U . . .
C42 C 0.9538(2) 0.6430(3) 0.3440(5) 0.0825(14) Uani 1 1 d . . . . .
H42A H 0.9626 0.6283 0.4076 0.099 Uiso 1 1 calc R U . . .
H42B H 0.9878 0.6495 0.3274 0.099 Uiso 1 1 calc R U . . .
C43 C 0.89679(17) 0.70396(19) 0.4084(3) 0.0645(9) Uani 1 1 d . . . . .
C44 C 0.88042(18) 0.7503(2) 0.3791(4) 0.0678(10) Uani 1 1 d . . . . .
C45 C 0.8501(3) 0.8797(3) 0.9643(5) 0.0883(16) Uani 1 1 d . . . . .
H45A H 0.8553 0.9058 0.9231 0.132 Uiso 1 1 calc R U . . .
H45B H 0.8147 0.8654 0.9388 0.132 Uiso 1 1 calc R U . . .
H45C H 0.8777 0.8553 0.9676 0.132 Uiso 1 1 calc R U . . .
I1 I 0.77266(2) 0.89269(2) 0.15054(2) 0.06777(16) Uani 1 1 d . . . . .
I2 I 0.87417(2) 0.66082(2) 0.50982(2) 0.06882(16) Uani 1 1 d . . . . .
N1 N 0.68469(19) 0.88631(18) 0.3653(4) 0.0737(10) Uani 1 1 d . . . . .
N2 N 0.65062(19) 0.91065(17) 0.2969(4) 0.0752(10) Uani 1 1 d . . . . .
N3 N 0.67260(17) 0.91377(16) 0.2223(3) 0.0691(9) Uani 1 1 d . . . . .
N4 N 0.52331(15) 0.58074(15) -0.1131(3) 0.0631(8) Uani 1 1 d . . . . .
N5 N 0.59348(15) 0.50448(14) -0.0614(3) 0.0616(7) Uani 1 1 d . . . . .
N6 N 0.92539(16) 0.68857(18) 0.3466(3) 0.0706(9) Uani 1 1 d . . . . .
N7 N 0.9273(2) 0.7236(2) 0.2826(4) 0.0824(12) Uani 1 1 d . . . . .
N8 N 0.8996(2) 0.7612(2) 0.3008(4) 0.0781(11) Uani 1 1 d . . . . .
O1 O 0.58005(16) 0.86705(15) 0.1034(3) 0.0774(8) Uani 1 1 d . . . . .
O2 O 0.50648(15) 0.68383(13) -0.0319(3) 0.0722(8) Uani 1 1 d . . . . .
O3 O 0.69687(14) 0.48864(15) 0.1107(3) 0.0746(8) Uani 1 1 d . . . . .
O4 O 0.87906(17) 0.58888(19) 0.3150(3) 0.0851(11) Uani 1 1 d . . . . .
O5 O 0.85390(19) 0.89780(19) 1.0562(4) 0.0883(12) Uani 1 1 d . . . . .
H5 H 0.8844 0.9094 1.0785 0.132 Uiso 1 1 calc R U . . .
O6 O 0.5000 0.0000 0.0000 0.159(7) Uani 0.8 2 d S . P . .
O7 O 0.5277(6) 0.9601(5) 0.8927(10) 0.157(4) Uani 0.8 1 d . U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C1 106.9(10) . . ?
C3 C2 C4 114.5(12) . . ?
C1 C2 C4 105.3(7) . . ?
C3 C2 C5 112.3(6) . . ?
C1 C2 C5 109.0(6) . . ?
C4 C2 C5 108.5(5) . . ?
C10 C5 C6 118.1(5) . . ?
C10 C5 C2 120.0(5) . . ?
C6 C5 C2 121.9(5) . . ?
C5 C6 C7 120.8(5) . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 C11 122.1(5) . . ?
C6 C7 C11 118.0(5) . . ?
C7 C8 C9 119.8(5) . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 C44 120.2(5) . . ?
C8 C9 C44 120.6(5) . . ?
C5 C10 C9 122.2(5) . . ?
N1 C11 C12 107.3(5) . . ?
N1 C11 C7 121.6(5) . . ?
C12 C11 C7 131.1(5) . . ?
N3 C12 C11 104.3(5) . . ?
N3 C12 I1 123.2(4) . . ?
C11 C12 I1 132.1(4) . . ?
N3 C13 C14 110.8(4) . . ?
O1 C14 C13 107.8(5) . . ?
O1 C15 C20 124.6(5) . . ?
O1 C15 C16 115.9(5) . . ?
C20 C15 C16 119.4(5) . . ?
C17 C16 C15 120.0(5) . . ?
C18 C17 C16 120.7(5) . . ?
C17 C18 O2 116.7(4) . . ?
C17 C18 C19 120.0(5) . . ?
O2 C18 C19 123.3(5) . . ?
C18 C19 C20 119.3(5) . . ?
C15 C20 C19 120.6(5) . . ?
O2 C21 C22 106.3(4) . . ?
N4 C22 C23 123.3(5) . . ?
N4 C22 C21 115.3(5) . . ?
C23 C22 C21 121.3(5) . . ?
C24 C23 C22 119.4(5) . . ?
C23 C24 C25 119.2(5) . . ?
C26 C25 C24 117.5(5) . . ?
C26 C25 C30 120.2(5) . . ?
C24 C25 C30 122.2(5) . . ?
N4 C26 C25 123.4(4) . . ?
N4 C26 C27 117.6(4) . . ?
C25 C26 C27 119.0(4) . . ?
N5 C27 C28 122.6(4) . . ?
N5 C27 C26 118.2(4) . . ?
C28 C27 C26 119.2(4) . . ?
C31 C28 C27 118.2(4) . . ?
C31 C28 C29 122.6(5) . . ?
C27 C28 C29 119.2(5) . . ?
C30 C29 C28 122.0(5) . . ?
C29 C30 C25 120.2(4) . . ?
C32 C31 C28 118.6(5) . . ?
C31 C32 C33 119.8(5) . . ?
N5 C33 C32 122.7(4) . . ?
N5 C33 C34 116.1(4) . . ?
C32 C33 C34 121.2(5) . . ?
O3 C34 C33 106.5(4) . . ?
O3 C35 C36 125.3(5) . . ?
O3 C35 C40 115.4(5) . . ?
C36 C35 C40 119.3(5) . . ?
C35 C36 C37 119.6(5) . . ?
C38 C37 C36 120.8(5) . . ?
C37 C38 O4 125.6(5) . . ?
C37 C38 C39 119.2(5) . . ?
O4 C38 C39 115.2(5) . . ?
C40 C39 C38 120.6(5) . . ?
C39 C40 C35 120.3(5) . . ?
O4 C41 C42 105.6(5) . . ?
N6 C42 C41 112.1(5) . . ?
N6 C43 C44 105.0(4) . . ?
N6 C43 I2 125.4(4) . . ?
C44 C43 I2 129.0(3) . . ?
C43 C44 N8 108.1(5) . . ?
C43 C44 C9 128.7(4) . . ?
N8 C44 C9 123.1(5) . . ?
N2 N1 C11 109.8(5) . . ?
N1 N2 N3 107.6(4) . . ?
N2 N3 C12 110.9(4) . . ?
N2 N3 C13 119.7(4) . . ?
C12 N3 C13 128.7(5) . . ?
C22 N4 C26 117.1(4) . . ?
C33 N5 C27 117.9(4) . . ?
N7 N6 C43 110.5(5) . . ?
N7 N6 C42 119.5(5) . . ?
C43 N6 C42 130.0(5) . . ?
N8 N7 N6 107.9(4) . . ?
N7 N8 C44 108.5(5) . . ?
C15 O1 C14 117.0(5) . . ?
C18 O2 C21 115.9(4) . . ?
C35 O3 C34 116.4(4) . . ?
C38 O4 C41 117.9(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.537(10) . ?
C2 C3 1.465(12) . ?
C2 C4 1.537(12) . ?
C2 C5 1.542(7) . ?
C5 C10 1.381(8) . ?
C5 C6 1.403(8) . ?
C6 C7 1.408(8) . ?
C7 C8 1.383(8) . ?
C7 C11 1.483(7) . ?
C8 C9 1.411(7) . ?
C9 C10 1.390(7) . ?
C9 C44 1.477(7) . ?
C11 N1 1.358(7) . ?
C11 C12 1.393(7) . ?
C12 N3 1.358(7) . ?
C12 I1 2.071(5) . ?
C13 N3 1.448(7) . ?
C13 C14 1.507(8) . ?
C14 O1 1.416(6) . ?
C15 O1 1.375(7) . ?
C15 C20 1.377(9) . ?
C15 C16 1.404(7) . ?
C16 C17 1.381(8) . ?
C17 C18 1.375(8) . ?
C18 O2 1.378(6) . ?
C18 C19 1.398(7) . ?
C19 C20 1.399(8) . ?
C21 O2 1.438(7) . ?
C21 C22 1.504(8) . ?
C22 N4 1.324(7) . ?
C22 C23 1.403(8) . ?
C23 C24 1.361(9) . ?
C24 C25 1.405(8) . ?
C25 C26 1.400(6) . ?
C25 C30 1.438(8) . ?
C26 N4 1.363(6) . ?
C26 C27 1.450(6) . ?
C27 N5 1.351(6) . ?
C27 C28 1.407(7) . ?
C28 C31 1.397(7) . ?
C28 C29 1.432(7) . ?
C29 C30 1.335(8) . ?
C31 C32 1.365(8) . ?
C32 C33 1.402(8) . ?
C33 N5 1.326(6) . ?
C33 C34 1.507(6) . ?
C34 O3 1.443(7) . ?
C35 O3 1.363(6) . ?
C35 C36 1.380(8) . ?
C35 C40 1.404(8) . ?
C36 C37 1.404(8) . ?
C37 C38 1.370(9) . ?
C38 O4 1.378(7) . ?
C38 C39 1.397(8) . ?
C39 C40 1.366(8) . ?
C41 O4 1.435(8) . ?
C41 C42 1.524(8) . ?
C42 N6 1.447(8) . ?
C43 N6 1.353(6) . ?
C43 C44 1.368(7) . ?
C43 I2 2.071(5) . ?
C44 N8 1.370(7) . ?
C45 O5 1.389(8) . ?
N1 N2 1.308(7) . ?
N2 N3 1.335(7) . ?
N6 N7 1.340(8) . ?
N7 N8 1.312(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 N4 0.82 2.28 3.064(6) 160.4 7_666
O5 H5 N5 0.82 2.45 2.985(6) 123.4 7_666
